(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C81H116F9NO19S2 — CID 157275126

IUPAC(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.COCOCCN(CCOCOC)CCOCOC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H15S.C16H26O3.C13H18O5.C12H27NO6.C4HF9O3S/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h12-15H,5-11H2,1-4H3;1-15H;11-12,18H,4-10H2,1-3H3;6-10H,4-5H2,1-3H3;4-12H2,1-3H3;(H,14,15,16)/q;+1;;;;/p-1
InChIKeyAYZWAPCRKHQCPH-UHFFFAOYSA-M
MW1642.92 g/mol
LogP15.56
Rot. Bonds31

About (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157275126) has the molecular formula C81H116F9NO19S2 and a molecular weight of 1642.92 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID157275126
Molecular FormulaC81H116F9NO19S2
Molecular Weight1642.92 g/mol
Exact Mass1641.74
IUPAC Name(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.COCOCCN(CCOCOC)CCOCOC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H15S.C16H26O3.C13H18O5.C12H27NO6.C4HF9O3S/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h12-15H,5-11H2,1-4H3;1-15H;11-12,18H,4-10H2,1-3H3;6-10H,4-5H2,1-3H3;4-12H2,1-3H3;(H,14,15,16)/q;+1;;;;/p-1
InChIKeyAYZWAPCRKHQCPH-UHFFFAOYSA-M
XLogP15.56
TPSA250.48 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001642.92
LogP ≤ 515.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 157275126) is (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.COCOCCN(CCOCOC)CCOCOC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is AYZWAPCRKHQCPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O2.C18H15S.C16H26O3.C13H18O5.C12H27NO6.C4HF9O3S/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h12-15H,5-11H2,1-4H3;1-15H;11-12,18H,4-10H2,1-3H3;6-10H,4-5H2,1-3H3;4-12H2,1-3H3;(H,14,15,16)/q;+1;;;;/p-1.
What are the key properties of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1642.92 g/mol, XLogP of 15.56, 31 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157275126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).